#------------------------------------------------------------------------------
#$Date: 2021-09-15 01:13:14 +0300 (Wed, 15 Sep 2021) $
#$Revision: 269134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564647.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1564647
loop_
_publ_author_name
'Riesinger, Christoph'
'Balázs, Gábor'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 Substituted aromatic pentaphosphole ligands -- a journey across the
 p-block
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04296C
_journal_year                    2021
_chemical_formula_moiety
'C10 H15 Fe I P5, Al C16 F36 O4, 0.5(C6 H4 F2)'
_chemical_formula_sum            'C29 H17 Al F37 Fe I O4 P5'
_chemical_formula_weight         1497.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-23
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.644(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.0024(8)
_cell_length_b                   19.5946(3)
_cell_length_c                   19.9635(6)
_cell_measurement_reflns_used    17399
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      74.6020
_cell_measurement_theta_min      2.8100
_cell_volume                     9602.7(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00 132.00   1.00   12.50    --   44.33 178.00-180.00   71
  2  ω    -25.00  68.00   1.00   12.50    --   44.33 -57.00 -90.00   93
  3  ω     36.00  72.00   1.00   50.00    --  104.50 -45.00 -30.00   36
  4  ω     33.00 127.00   1.00   50.00    --  104.50 -77.00 150.00   94
  5  ω     36.00  72.00   1.00   50.00    --  104.50 -45.00 -90.00   36
  6  ω     35.00  93.00   1.00   50.00    --  104.50 -61.00   0.00   58
  7  ω     24.00 107.00   1.00   50.00    --  104.50 -95.00   0.00   83
  8  ω     79.00 174.00   1.00   50.00    --  104.50  61.00 -90.00   95
  9  ω     35.00  93.00   1.00   50.00    --  104.50 -61.00-150.00   58
 10  ω     35.00  93.00   1.00   50.00    --  104.50 -61.00 150.00   58
 11  ω     97.00 176.00   1.00   50.00    --  104.50 125.00-150.00   79
 12  ω     20.00  68.00   1.00   12.50    --   44.33  57.00-120.00   48
 13  ω     20.00 114.00   1.00   12.50    --   44.33  57.00  30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0190032938
_diffrn_orient_matrix_UB_12      -0.0591949991
_diffrn_orient_matrix_UB_13      0.0486681304
_diffrn_orient_matrix_UB_21      -0.0525172418
_diffrn_orient_matrix_UB_22      -0.0268369816
_diffrn_orient_matrix_UB_23      -0.0504853255
_diffrn_orient_matrix_UB_31      0.0098892562
_diffrn_orient_matrix_UB_32      -0.0286843928
_diffrn_orient_matrix_UB_33      -0.0532631687
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39627
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         74.464
_diffrn_reflns_theta_min         2.605
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.267
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         13047
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0602P)²+12.3771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11680
_reflns_number_total             13047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04296c2.cif
_cod_data_source_block           cr444_cub_mc_abs_gaus
_cod_original_cell_volume        9602.7(6)
_cod_database_code               1564647
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C29H17AlF37FeIO4P5
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.384
_shelx_estimated_absorpt_t_min   0.131
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.47
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21B-C19 \\sim C21A-C19 \\sim C22B-C19 \\sim C22A-C19 \\sim C20A-C19 \\sim
C20B-C19
 with sigma of 0.02
 P5B-P1B \\sim P1A-P2A
 with sigma of 0.01
 P3A-P2A \\sim P2B-P1B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C25B \\sim C25A \\sim C23: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F36B \\sim F30A \\sim C26B \\sim C24A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F20B \\sim F21A \\sim C20A \\sim C20B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
P1A \\sim P5B \\sim P4B \\sim P5A \\sim P3B \\sim P4A: within 2.3A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2.3A
C21A \\sim C21B: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.9A
C21B \\sim C21A \\sim C22B \\sim C22A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
4. Others
 Fixed Sof: I1A(0.5) I1B(0.25) P1B(0.5) P4A(0.5) P5A(0.5) P1A(0.5) F24A(0.87)
 F20B(0.87) F23A(0.87) F21B(0.87) F27A(0.87) F26A(0.87) F36A(0.77) F33A(0.77)
 C21A(0.87) C20B(0.87) C26A(0.77) C22A(0.87) C25A(0.77) C28(0.5) C27(0.5)
 C32(0.5) H32(0.5) C31(0.5) H31(0.5) C30(0.5) H30(0.5) C29(0.5) H29(0.5)
 F38(0.5) F37(0.5) I1C(0.25) F23B(0.13) C21B(0.13) F24B(0.13) C20A(0.13)
 F21A(0.13) F20A(0.13) F26B(0.13) C22B(0.13) F27B(0.13) P3B(0.5) P4B(0.5)
 P5B(0.5) P2B(0.5) C24A(0.77) F30A(0.77) C25B(0.23) C26B(0.23) C24B(0.23)
 F30B(0.23) F36B(0.23) F33B(0.23) P3A(0.5) P2A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C30(H30), C29(H29)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.824
_oxdiff_exptl_absorpt_empirical_full_min 0.736
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1A I 0.40891(2) 0.19823(2) 0.38430(2) 0.03889(8) Uani 0.5 1 d . . P A 1
Fe1 Fe 0.56809(2) 0.16364(2) 0.58373(2) 0.02942(8) Uani 1 1 d . . . . .
I1B I 0.50433(9) 0.19845(10) 0.70988(14) 0.0775(5) Uani 0.25 1 d . . P A -1
Al1 Al 0.69460(2) 0.49127(3) 0.45799(3) 0.02218(11) Uani 1 1 d . . . . .
P1B P 0.51479(18) 0.13194(19) 0.6266(3) 0.0521(10) Uani 0.5 1 d D . P B 2
P4A P 0.59055(8) 0.04058(13) 0.58900(17) 0.0473(6) Uani 0.5 1 d . U P A 1
P5A P 0.53346(6) 0.08459(6) 0.46933(9) 0.0367(2) Uani 0.5 1 d . U P A 1
P1A P 0.47800(4) 0.12233(7) 0.48862(7) 0.0329(2) Uani 0.5 1 d D U P A 1
O1 O 0.75423(6) 0.52106(7) 0.47885(9) 0.0276(3) Uani 1 1 d . . . . .
F17 F 0.57468(7) 0.39910(10) 0.14730(9) 0.0509(4) Uani 1 1 d . . . . .
F22 F 0.80905(8) 0.43186(9) 0.75067(10) 0.0515(4) Uani 1 1 d . . . . .
O2 O 0.64782(6) 0.46152(7) 0.35569(9) 0.0291(3) Uani 1 1 d . . . . .
F13 F 0.66877(7) 0.32714(9) 0.25878(12) 0.0529(4) Uani 1 1 d . . . . .
F15 F 0.68816(7) 0.43239(10) 0.25862(12) 0.0527(4) Uani 1 1 d . . . . .
F12 F 0.57957(8) 0.30657(8) 0.25372(11) 0.0520(4) Uani 1 1 d . . . . .
O3 O 0.71122(6) 0.42471(8) 0.52654(9) 0.0294(3) Uani 1 1 d . . . . .
F9 F 0.72391(8) 0.66800(8) 0.44637(14) 0.0565(4) Uani 1 1 d . . . . .
F14 F 0.72433(6) 0.38045(9) 0.37631(11) 0.0511(4) Uani 1 1 d . . . . .
O4 O 0.66483(6) 0.55828(8) 0.47214(11) 0.0333(3) Uani 1 1 d . . . . .
F10 F 0.58017(8) 0.36934(9) 0.34272(12) 0.0541(4) Uani 1 1 d . . . . .
F18 F 0.59511(8) 0.50069(9) 0.19844(10) 0.0549(4) Uani 1 1 d . . . . .
F8 F 0.77573(8) 0.62992(8) 0.57360(11) 0.0499(4) Uani 1 1 d . . . . .
F16 F 0.53788(6) 0.44172(11) 0.20087(11) 0.0562(4) Uani 1 1 d . . . . .
F11 F 0.65135(9) 0.31252(8) 0.38353(11) 0.0533(4) Uani 1 1 d . . . . .
F25 F 0.82377(8) 0.32313(10) 0.68087(11) 0.0578(4) Uani 1 1 d . . . . .
F34 F 0.59609(8) 0.46854(9) 0.46400(14) 0.0565(4) Uani 1 1 d . . . . .
F6 F 0.86504(7) 0.56617(11) 0.61165(11) 0.0598(5) Uani 1 1 d . . . . .
F35 F 0.54402(8) 0.54578(11) 0.45557(16) 0.0652(5) Uani 1 1 d . . . . .
F7 F 0.81057(9) 0.68688(9) 0.52500(14) 0.0614(5) Uani 1 1 d . . . . .
F4 F 0.86956(8) 0.59354(10) 0.51141(14) 0.0627(5) Uani 1 1 d . . . . .
F2 F 0.70484(8) 0.58037(11) 0.32806(10) 0.0592(5) Uani 1 1 d . . . . .
F3 F 0.77724(10) 0.53135(11) 0.35902(14) 0.0684(6) Uani 1 1 d . . . . .
F1 F 0.77474(10) 0.64111(11) 0.36803(13) 0.0688(6) Uani 1 1 d . . . . .
F24A F 0.82281(8) 0.47003(13) 0.66565(13) 0.0603(6) Uani 0.87 1 d . . P C 1
F20B F 0.66768(11) 0.33565(14) 0.56347(16) 0.0561(7) Uani 0.87 1 d . U P D 1
F32 F 0.59641(9) 0.66469(11) 0.52141(17) 0.0768(7) Uani 1 1 d . . . . .
F5 F 0.85018(8) 0.49079(9) 0.52170(16) 0.0641(5) Uani 1 1 d . . . . .
F23A F 0.75621(12) 0.50986(11) 0.65920(16) 0.0612(6) Uani 0.87 1 d . . P C 1
F21B F 0.69393(9) 0.41349(13) 0.65592(14) 0.0583(5) Uani 0.87 1 d . . P D 1
F27A F 0.75041(11) 0.28688(11) 0.56425(14) 0.0641(6) Uani 0.87 1 d . . P E 1
F26A F 0.79894(11) 0.36390(18) 0.56271(17) 0.0671(7) Uani 0.87 1 d . . P E 1
F36A F 0.62558(12) 0.52568(17) 0.57237(17) 0.0595(6) Uani 0.77 1 d . . P F 1
F31 F 0.68047(9) 0.64268(16) 0.58619(19) 0.1051(11) Uani 1 1 d . . . . .
C4 C 0.57737(9) 0.25103(11) 0.53221(13) 0.0306(4) Uani 1 1 d . . . . .
C15 C 0.63133(8) 0.41124(10) 0.29920(12) 0.0271(4) Uani 1 1 d . . . . .
C5 C 0.62039(10) 0.20407(11) 0.56043(17) 0.0361(5) Uani 1 1 d . . . . .
C11 C 0.78026(9) 0.57297(10) 0.47303(13) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.57989(10) 0.27021(12) 0.60308(15) 0.0347(4) Uani 1 1 d . . . . .
C19 C 0.74595(8) 0.39839(10) 0.60473(13) 0.0274(4) Uani 1 1 d D . . . .
C23 C 0.61950(9) 0.58275(12) 0.45863(16) 0.0351(4) Uani 1 1 d . U . . .
C1 C 0.64943(9) 0.19396(11) 0.64844(17) 0.0370(5) Uani 1 1 d . . . . .
C2 C 0.62451(11) 0.23494(12) 0.67489(14) 0.0388(5) Uani 1 1 d . . . . .
C16 C 0.61030(11) 0.34921(12) 0.32012(16) 0.0389(5) Uani 1 1 d . . . . .
C17 C 0.67872(10) 0.38685(13) 0.29774(16) 0.0388(5) Uani 1 1 d . . . . .
C18 C 0.58390(10) 0.43882(14) 0.20973(15) 0.0393(5) Uani 1 1 d . . . . .
C12 C 0.75913(13) 0.58186(16) 0.38050(18) 0.0479(6) Uani 1 1 d . . . . .
F33A F 0.64063(19) 0.69820(14) 0.4775(4) 0.0962(14) Uani 0.77 1 d . . P G 1
C14 C 0.77268(12) 0.64094(12) 0.50521(18) 0.0414(5) Uani 1 1 d . . . . .
C21A C 0.7839(3) 0.4526(5) 0.6723(6) 0.0388(13) Uani 0.87 1 d D U P C 1
C20B C 0.71143(14) 0.36681(19) 0.6299(2) 0.0395(7) Uani 0.87 1 d D U P D 1
C13 C 0.84233(11) 0.55566(14) 0.5303(2) 0.0450(6) Uani 1 1 d . . . . .
C26A C 0.59568(13) 0.52952(18) 0.4890(2) 0.0387(6) Uani 0.77 1 d . . P F 1
C22A C 0.78039(16) 0.3422(2) 0.6035(3) 0.0441(9) Uani 0.87 1 d D U P E 1
C6 C 0.70020(12) 0.15282(17) 0.7066(3) 0.0725(12) Uani 1 1 d . . . . .
H6A H 0.700905 0.134690 0.752961 0.109 Uiso 1 1 calc R U . . .
H6B H 0.732145 0.181910 0.729654 0.109 Uiso 1 1 calc R U . . .
H6C H 0.700789 0.114928 0.675071 0.109 Uiso 1 1 calc R U . . .
C9 C 0.53972(14) 0.28020(17) 0.44577(17) 0.0586(9) Uani 1 1 d . . . . .
H9A H 0.535159 0.247706 0.404556 0.088 Uiso 1 1 calc R U . . .
H9B H 0.554884 0.322959 0.442814 0.088 Uiso 1 1 calc R U . . .
H9C H 0.504262 0.289188 0.432912 0.088 Uiso 1 1 calc R U . . .
C8 C 0.5455(2) 0.3235(2) 0.6033(3) 0.0770(13) Uani 1 1 d . . . . .
H8A H 0.509702 0.325095 0.547614 0.115 Uiso 1 1 calc R U . . .
H8B H 0.563241 0.368091 0.616030 0.115 Uiso 1 1 calc R U . . .
H8C H 0.540849 0.312290 0.646447 0.115 Uiso 1 1 calc R U . . .
C10 C 0.6359(2) 0.17478(17) 0.5087(3) 0.0814(14) Uani 1 1 d . . . . .
H10A H 0.655777 0.131986 0.534366 0.122 Uiso 1 1 calc R U . . .
H10B H 0.659079 0.207263 0.506668 0.122 Uiso 1 1 calc R U . . .
H10C H 0.602903 0.165885 0.451175 0.122 Uiso 1 1 calc R U . . .
C25A C 0.6340(2) 0.6480(2) 0.5126(4) 0.0588(12) Uani 0.77 1 d . U P G 1
C7 C 0.6445(3) 0.2438(2) 0.7639(2) 0.0945(18) Uani 1 1 d . . . . .
H7A H 0.614146 0.257115 0.764110 0.142 Uiso 1 1 calc R U . . .
H7B H 0.672598 0.279350 0.791558 0.142 Uiso 1 1 calc R U . . .
H7C H 0.660060 0.200671 0.794655 0.142 Uiso 1 1 calc R U . . .
C28 C 0.5110(2) 0.0466(2) 0.2643(5) 0.0392(15) Uani 0.5 1 d . . P H -1
C27 C 0.4670(3) 0.0801(5) 0.2489(5) 0.0398(17) Uani 0.5 1 d . . P H -1
C32 C 0.4631(7) 0.1475(11) 0.2383(13) 0.045(3) Uani 0.5 1 d . . P H -1
H32 H 0.430625 0.169944 0.220935 0.054 Uiso 0.5 1 calc R U P H -1
C31 C 0.5064(8) 0.1862(2) 0.2524(19) 0.032(3) Uani 0.5 1 d . . P H -1
H31 H 0.505604 0.234595 0.253588 0.038 Uiso 0.5 1 calc R U P H -1
C30 C 0.5479(6) 0.1541(9) 0.2638(12) 0.035(2) Uani 0.5 1 d . . P H -1
H30 H 0.574400 0.179085 0.264454 0.042 Uiso 0.5 1 calc R U P H -1
C29 C 0.5528(3) 0.0813(5) 0.2753(5) 0.0408(16) Uani 0.5 1 d . . P H -1
H29 H 0.584452 0.058116 0.290275 0.049 Uiso 0.5 1 calc R U P H -1
F38 F 0.5130(2) -0.02188(16) 0.2708(4) 0.0684(17) Uani 0.5 1 d . . P H -1
F37 F 0.42777(19) 0.0446(2) 0.2420(4) 0.0810(14) Uani 0.5 1 d . . P H -1
I1C I 0.52981(9) 0.20018(13) 0.74725(14) 0.0832(6) Uani 0.25 1 d . . P B -2
F23B F 0.7353(7) 0.4661(9) 0.6857(9) 0.066(4) Uani 0.13 1 d . . P C 2
C21B C 0.775(2) 0.455(3) 0.672(4) 0.041(8) Uani 0.13 1 d D U P C 2
F24B F 0.7821(8) 0.5046(6) 0.6519(8) 0.055(4) Uani 0.13 1 d . . P C 2
F19 F 0.74039(9) 0.32006(10) 0.69258(12) 0.0597(5) Uani 1 1 d . . . . .
C20A C 0.7186(11) 0.3407(14) 0.6189(18) 0.052(5) Uani 0.13 1 d D U P C 2
F21A F 0.6733(7) 0.3608(11) 0.5936(13) 0.060(4) Uani 0.13 1 d . U P C 2
F20A F 0.7126(7) 0.2836(6) 0.5749(10) 0.063(4) Uani 0.13 1 d . . P C 2
F26B F 0.8301(6) 0.4088(10) 0.6168(11) 0.066(4) Uani 0.13 1 d . . P C 2
C22B C 0.7924(11) 0.3626(14) 0.609(2) 0.056(7) Uani 0.13 1 d D U P C 2
F27B F 0.7772(8) 0.3248(11) 0.5412(11) 0.066(5) Uani 0.13 1 d . . P C 2
P3B P 0.57202(15) 0.05057(14) 0.5605(2) 0.0671(7) Uani 0.5 1 d . U P B 2
P4B P 0.50340(13) 0.10544(15) 0.45907(13) 0.0874(8) Uani 0.5 1 d . U P B 2
P5B P 0.47375(6) 0.17283(13) 0.50500(16) 0.0844(8) Uani 0.5 1 d D U P B 2
P2B P 0.58729(15) 0.07841(13) 0.6746(2) 0.0460(7) Uani 0.5 1 d D . P B 2
F29 F 0.53732(10) 0.64113(15) 0.35032(16) 0.0884(8) Uani 1 1 d . . . . .
C24A C 0.57439(16) 0.5949(2) 0.3636(3) 0.0495(8) Uani 0.77 1 d . U P F 1
F28 F 0.59607(11) 0.62381(14) 0.32883(17) 0.0840(8) Uani 1 1 d . . . . .
F30A F 0.5509(2) 0.5390(3) 0.3218(3) 0.0682(14) Uani 0.77 1 d . U P F 1
C25B C 0.6378(7) 0.6178(10) 0.5330(13) 0.062(3) Uani 0.23 1 d . U P F 2
C26B C 0.5769(5) 0.5326(8) 0.4265(11) 0.055(3) Uani 0.23 1 d . U P F 2
C24B C 0.5955(5) 0.6426(8) 0.3865(9) 0.052(3) Uani 0.23 1 d . . P F 2
F30B F 0.6264(3) 0.7008(4) 0.4159(7) 0.053(2) Uani 0.23 1 d . . P F 2
F36B F 0.5517(6) 0.5184(7) 0.3417(9) 0.054(3) Uani 0.23 1 d . U P F 2
F33B F 0.6446(5) 0.5672(6) 0.5880(6) 0.063(2) Uani 0.23 1 d . . P F 2
P3A P 0.57770(15) 0.0758(2) 0.6774(2) 0.0622(11) Uani 0.5 1 d D . P A 1
P2A P 0.50932(17) 0.1407(2) 0.6149(2) 0.0571(12) Uani 0.5 1 d D . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1862 0.2015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0620 0.0433 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.4291 2.7169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.0495 5.7821 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0415 0.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2653 0.3578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1035
-12 -10 9 0.1472
17 1 -14 0.1700
-19 3 2 0.0541
18 -3 -1 0.0803
16 -6 -13 0.1905
3 -4 -12 0.1872
-13 0 -4 0.1094
-15 6 13 0.2002
15 -1 2 0.1095
-20 4 5 0.0795
-7 12 -1 0.0644
10 3 -14 0.1660
8 -12 0 0.1231
4 -12 5 0.1313
-2 -9 9 0.1592
-12 9 -1 0.0499
5 -7 7 0.1368
-5 -14 1 0.1608
3 -13 -5 0.1513
-15 -9 10 0.1427
9 12 0 0.1228
-1 -12 -6 0.1457
-20 -6 9 0.1287
-14 -11 3 0.1417
17 4 0 0.1063
-19 -3 2 0.0901
-21 -1 6 0.0838
-22 1 9 0.1174
13 -10 0 0.1129
-11 12 2 0.0808
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P5A Fe1 P4A 50.80(7) . . ?
P5A Fe1 P3A 92.80(11) . . ?
P1A Fe1 P4A 82.25(6) . . ?
P1A Fe1 P5A 52.60(5) . . ?
P1A Fe1 P3A 84.53(10) . . ?
C4 Fe1 P1B 136.51(10) . . ?
C4 Fe1 P4A 133.54(10) . . ?
C4 Fe1 P5A 100.08(7) . . ?
C4 Fe1 P1A 109.46(7) . . ?
C4 Fe1 C3 39.30(8) . . ?
C4 Fe1 C2 66.02(9) . . ?
C4 Fe1 P3B 130.53(9) . . ?
C4 Fe1 P4B 99.31(8) . . ?
C4 Fe1 P5B 95.59(7) . . ?
C4 Fe1 P2B 160.85(12) . . ?
C4 Fe1 P3A 164.96(12) . . ?
C4 Fe1 P2A 131.15(13) . . ?
C5 Fe1 P1B 170.80(12) . . ?
C5 Fe1 P4A 98.10(9) . . ?
C5 Fe1 P5A 89.42(7) . . ?
C5 Fe1 P1A 130.24(8) . . ?
C5 Fe1 C4 39.59(9) . . ?
C5 Fe1 C3 66.19(8) . . ?
C5 Fe1 C1 39.46(11) . . ?
C5 Fe1 C2 66.07(10) . . ?
C5 Fe1 P3B 100.20(9) . . ?
C5 Fe1 P4B 103.06(10) . . ?
C5 Fe1 P5B 130.00(9) . . ?
C5 Fe1 P2B 126.63(12) . . ?
C5 Fe1 P3A 133.85(12) . . ?
C5 Fe1 P2A 168.95(13) . . ?
C3 Fe1 P1B 105.95(11) . . ?
C3 Fe1 P4A 159.12(8) . . ?
C3 Fe1 P5A 137.51(7) . . ?
C3 Fe1 P1A 118.22(7) . . ?
C3 Fe1 P3B 166.20(10) . . ?
C3 Fe1 P4B 128.25(10) . . ?
C3 Fe1 P5B 93.03(9) . . ?
C3 Fe1 P2B 130.64(11) . . ?
C3 Fe1 P3A 129.38(12) . . ?
C3 Fe1 P2A 102.76(13) . . ?
C1 Fe1 P1B 134.05(13) . . ?
C1 Fe1 P4A 92.76(8) . . ?
C1 Fe1 P5A 116.04(8) . . ?
C1 Fe1 P1A 167.99(8) . . ?
C1 Fe1 C4 66.36(9) . . ?
C1 Fe1 C3 66.36(9) . . ?
C1 Fe1 C2 39.51(10) . . ?
C1 Fe1 P3B 101.93(11) . . ?
C1 Fe1 P4B 136.36(12) . . ?
C1 Fe1 P5B 159.05(9) . . ?
C1 Fe1 P2B 94.97(12) . . ?
C1 Fe1 P3A 101.01(12) . . ?
C1 Fe1 P2A 137.86(12) . . ?
C2 Fe1 P1B 104.89(13) . . ?
C2 Fe1 P4A 122.80(9) . . ?
C2 Fe1 P5A 154.46(8) . . ?
C2 Fe1 P1A 150.69(8) . . ?
C2 Fe1 C3 39.40(9) . . ?
C2 Fe1 P3B 134.47(12) . . ?
C2 Fe1 P4B 165.32(9) . . ?
C2 Fe1 P5B 124.67(11) . . ?
C2 Fe1 P2B 97.12(12) . . ?
C2 Fe1 P3A 99.11(12) . . ?
C2 Fe1 P2A 105.84(13) . . ?
P3B Fe1 P1B 87.40(11) . . ?
P3B Fe1 P4B 54.91(13) . . ?
P3B Fe1 P5B 97.97(12) . . ?
P4B Fe1 P1B 85.53(13) . . ?
P4B Fe1 P5B 53.88(13) . . ?
P5B Fe1 P1B 52.95(10) . . ?
P2B Fe1 P1B 54.18(11) . . ?
P2B Fe1 P3B 54.95(11) . . ?
P2B Fe1 P4B 97.39(11) . . ?
P2B Fe1 P5B 101.82(11) . . ?
P3A Fe1 P4A 51.77(13) . . ?
P2A Fe1 P4A 92.66(13) . . ?
P2A Fe1 P5A 99.38(11) . . ?
P2A Fe1 P1A 53.67(9) . . ?
P2A Fe1 P3A 52.89(12) . . ?
O1 Al1 O2 113.57(7) . . ?
O3 Al1 O1 107.85(8) . . ?
O3 Al1 O2 108.08(8) . . ?
O4 Al1 O1 107.69(8) . . ?
O4 Al1 O2 107.65(8) . . ?
O4 Al1 O3 112.09(8) . . ?
Fe1 P1B I1C 116.24(18) . . ?
P5B P1B Fe1 62.82(12) . . ?
P5B P1B I1C 121.91(18) . . ?
P5B P1B P2B 116.2(2) . . ?
P2B P1B Fe1 60.49(15) . . ?
P2B P1B I1C 107.7(2) . . ?
P5A P4A Fe1 62.34(6) . . ?
P5A P4A P3A 110.62(14) . . ?
P3A P4A Fe1 62.39(13) . . ?
P4A P5A Fe1 66.86(9) . . ?
P4A P5A P1A 98.66(11) . . ?
P1A P5A Fe1 62.73(5) . . ?
Fe1 P1A I1A 118.58(5) . . ?
P5A P1A I1A 117.14(6) . . ?
P5A P1A Fe1 64.67(5) . . ?
P2A P1A I1A 116.75(13) . . ?
P2A P1A Fe1 61.64(13) . . ?
P2A P1A P5A 116.51(13) . . ?
C11 O1 Al1 147.43(15) . . ?
C15 O2 Al1 148.62(14) . . ?
C19 O3 Al1 148.20(14) . . ?
C23 O4 Al1 146.66(15) . . ?
C5 C4 Fe1 69.85(12) . . ?
C5 C4 C9 126.2(2) . . ?
C3 C4 Fe1 70.68(13) . . ?
C3 C4 C5 108.00(19) . . ?
C3 C4 C9 125.6(2) . . ?
C9 C4 Fe1 129.45(16) . . ?
O2 C15 C16 110.85(17) . . ?
O2 C15 C17 111.13(17) . . ?
O2 C15 C18 108.46(18) . . ?
C16 C15 C17 108.66(19) . . ?
C16 C15 C18 108.79(18) . . ?
C18 C15 C17 108.91(18) . . ?
C4 C5 Fe1 70.56(11) . . ?
C4 C5 C10 126.4(3) . . ?
C1 C5 Fe1 70.33(12) . . ?
C1 C5 C4 108.27(18) . . ?
C1 C5 C10 125.1(3) . . ?
C10 C5 Fe1 128.81(19) . . ?
O1 C11 C12 110.42(18) . . ?
O1 C11 C14 111.16(17) . . ?
O1 C11 C13 107.96(18) . . ?
C12 C11 C14 109.6(2) . . ?
C12 C11 C13 109.4(2) . . ?
C14 C11 C13 108.2(2) . . ?
C4 C3 Fe1 70.02(13) . . ?
C4 C3 C2 107.68(19) . . ?
C4 C3 C8 125.7(3) . . ?
C2 C3 Fe1 69.98(14) . . ?
C2 C3 C8 126.3(3) . . ?
C8 C3 Fe1 130.2(2) . . ?
O3 C19 C21A 113.1(5) . . ?
O3 C19 C20B 107.78(19) . . ?
O3 C19 C22A 109.0(2) . . ?
O3 C19 C21B 111(3) . . ?
O3 C19 C20A 110.8(11) . . ?
O3 C19 C22B 106.9(14) . . ?
C21A C19 C20B 107.3(4) . . ?
C22A C19 C21A 109.8(4) . . ?
C22A C19 C20B 109.8(3) . . ?
C21B C19 C22B 105(3) . . ?
C20A C19 C21B 117(4) . . ?
C20A C19 C22B 104.8(18) . . ?
O4 C23 C26A 111.1(2) . . ?
O4 C23 C25A 109.3(2) . . ?
O4 C23 C24A 110.7(2) . . ?
O4 C23 C25B 105.4(7) . . ?
O4 C23 C26B 114.0(5) . . ?
O4 C23 C24B 106.7(5) . . ?
C25A C23 C26A 106.2(3) . . ?
C24A C23 C26A 106.6(2) . . ?
C24A C23 C25A 112.9(3) . . ?
C25B C23 C26B 118.1(11) . . ?
C25B C23 C24B 104.6(11) . . ?
C26B C23 C24B 107.2(8) . . ?
C5 C1 Fe1 70.21(12) . . ?
C5 C1 C2 107.7(2) . . ?
C5 C1 C6 127.4(3) . . ?
C2 C1 Fe1 70.55(14) . . ?
C2 C1 C6 124.7(3) . . ?
C6 C1 Fe1 128.61(18) . . ?
C3 C2 Fe1 70.62(14) . . ?
C3 C2 C7 125.8(3) . . ?
C1 C2 Fe1 69.94(13) . . ?
C1 C2 C3 108.3(2) . . ?
C1 C2 C7 125.7(3) . . ?
C7 C2 Fe1 128.9(3) . . ?
F12 C16 C15 112.40(19) . . ?
F10 C16 F12 107.3(2) . . ?
F10 C16 F11 107.5(2) . . ?
F10 C16 C15 111.0(2) . . ?
F11 C16 F12 106.9(2) . . ?
F11 C16 C15 111.4(2) . . ?
F13 C17 C15 113.23(19) . . ?
F15 C17 F13 107.6(2) . . ?
F15 C17 C15 110.6(2) . . ?
F14 C17 F13 107.8(2) . . ?
F14 C17 F15 107.4(2) . . ?
F14 C17 C15 109.97(18) . . ?
F17 C18 C15 112.3(2) . . ?
F18 C18 F17 107.6(2) . . ?
F18 C18 F16 108.2(2) . . ?
F18 C18 C15 110.59(19) . . ?
F16 C18 F17 107.4(2) . . ?
F16 C18 C15 110.6(2) . . ?
F2 C12 F1 107.4(3) . . ?
F2 C12 C11 110.2(2) . . ?
F3 C12 F2 108.0(2) . . ?
F3 C12 F1 108.3(2) . . ?
F3 C12 C11 110.3(2) . . ?
F1 C12 C11 112.5(2) . . ?
F9 C14 F7 108.2(2) . . ?
F9 C14 C11 110.6(2) . . ?
F8 C14 F9 107.5(2) . . ?
F8 C14 F7 108.0(2) . . ?
F8 C14 C11 110.6(2) . . ?
F7 C14 C11 111.8(2) . . ?
F22 C21A F24A 106.4(5) . . ?
F22 C21A F23A 109.6(5) . . ?
F22 C21A C19 114.0(7) . . ?
F24A C21A F23A 106.1(7) . . ?
F24A C21A C19 109.9(5) . . ?
F23A C21A C19 110.5(5) . . ?
F20B C20B C19 110.1(3) . . ?
F20B C20B F19 107.9(3) . . ?
F21B C20B F20B 107.2(3) . . ?
F21B C20B C19 112.3(3) . . ?
F21B C20B F19 107.7(3) . . ?
F19 C20B C19 111.5(3) . . ?
F6 C13 F4 107.6(2) . . ?
F6 C13 C11 110.9(2) . . ?
F4 C13 C11 112.3(2) . . ?
F5 C13 F6 107.7(3) . . ?
F5 C13 F4 107.3(2) . . ?
F5 C13 C11 110.8(2) . . ?
F34 C26A F35 108.4(3) . . ?
F34 C26A F36A 105.5(3) . . ?
F34 C26A C23 109.8(2) . . ?
F35 C26A C23 110.1(3) . . ?
F36A C26A F35 110.2(2) . . ?
F36A C26A C23 112.6(3) . . ?
F25 C22A C19 113.4(3) . . ?
F27A C22A F25 107.6(3) . . ?
F27A C22A C19 110.5(3) . . ?
F26A C22A F25 107.0(3) . . ?
F26A C22A F27A 108.1(3) . . ?
F26A C22A C19 110.2(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F32 C25A C23 113.1(3) . . ?
F31 C25A F32 109.3(5) . . ?
F31 C25A C23 111.9(4) . . ?
F31 C25A F33A 103.9(4) . . ?
F33A C25A F32 109.2(4) . . ?
F33A C25A C23 109.0(5) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C29 C28 C27 121.2(5) . . ?
F38 C28 C27 118.7(8) . . ?
F38 C28 C29 120.1(8) . . ?
C32 C27 C28 119.4(9) . . ?
C32 C27 F37 120.9(10) . . ?
F37 C27 C28 119.6(8) . . ?
C27 C32 H32 119.4 . . ?
C27 C32 C31 121.3(11) . . ?
C31 C32 H32 119.4 . . ?
C32 C31 H31 120.5 . . ?
C30 C31 C32 119.1(6) . . ?
C30 C31 H31 120.5 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.7(10) . . ?
C29 C30 H30 120.1 . . ?
C28 C29 C30 118.3(8) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
F22 C21B C19 113(5) . . ?
F22 C21B F23B 89(5) . . ?
F23B C21B C19 100(3) . . ?
F24B C21B F22 122(3) . . ?
F24B C21B C19 116(6) . . ?
F24B C21B F23B 110(5) . . ?
F19 C20A C19 119.3(18) . . ?
F19 C20A F20A 104.8(19) . . ?
F21A C20A C19 108(2) . . ?
F21A C20A F19 104(2) . . ?
F21A C20A F20A 109(2) . . ?
F20A C20A C19 111(2) . . ?
F25 C22B C19 110(2) . . ?
F25 C22B F26B 103(2) . . ?
F26B C22B C19 113.1(18) . . ?
F27B C22B F25 109.3(19) . . ?
F27B C22B C19 117(2) . . ?
F27B C22B F26B 103(2) . . ?
P4B P3B Fe1 63.64(11) . . ?
P2B P3B Fe1 62.02(10) . . ?
P2B P3B P4B 109.49(18) . . ?
P3B P4B Fe1 61.46(9) . . ?
P5B P4B Fe1 63.18(9) . . ?
P5B P4B P3B 110.53(13) . . ?
P1B P5B Fe1 64.23(13) . . ?
P1B P5B P4B 98.45(16) . . ?
P4B P5B Fe1 62.94(9) . . ?
P1B P2B Fe1 65.33(14) . . ?
P3B P2B Fe1 63.03(13) . . ?
P3B P2B P1B 99.5(2) . . ?
F29 C24A C23 111.6(3) . . ?
F28 C24A C23 109.6(3) . . ?
F28 C24A F29 104.3(3) . . ?
F30A C24A C23 113.2(3) . . ?
F30A C24A F29 111.2(4) . . ?
F30A C24A F28 106.5(4) . . ?
F31 C25B F32 105.8(12) . . ?
F31 C25B C23 131.2(16) . . ?
F31 C25B F33B 92.2(15) . . ?
C23 C25B F32 112.9(13) . . ?
F33B C25B F32 105.3(14) . . ?
F33B C25B C23 104.7(13) . . ?
F34 C26B F35 96.8(9) . . ?
F34 C26B C23 113.5(9) . . ?
C23 C26B F35 111.8(11) . . ?
F36B C26B F34 102.2(12) . . ?
F36B C26B F35 120.3(12) . . ?
F36B C26B C23 110.9(11) . . ?
F29 C24B C23 100.2(8) . . ?
F28 C24B C23 110.7(10) . . ?
F28 C24B F29 104.5(10) . . ?
F28 C24B F30B 104.3(11) . . ?
F30B C24B C23 113.2(10) . . ?
F30B C24B F29 123.5(10) . . ?
P4A P3A Fe1 65.84(12) . . ?
P2A P3A Fe1 60.58(16) . . ?
P2A P3A P4A 109.4(2) . . ?
I1B P2A Fe1 126.3(2) . . ?
P1A P2A Fe1 64.68(12) . . ?
P1A P2A I1B 149.2(2) . . ?
P1A P2A P3A 99.7(2) . . ?
P3A P2A Fe1 66.53(16) . . ?
P3A P2A I1B 111.05(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1A P1A 2.3851(12) . ?
Fe1 P1B 2.361(4) . ?
Fe1 P4A 2.494(2) . ?
Fe1 P5A 2.4026(13) . ?
Fe1 P1A 2.3629(12) . ?
Fe1 C4 2.106(2) . ?
Fe1 C5 2.096(2) . ?
Fe1 C3 2.114(2) . ?
Fe1 C1 2.098(2) . ?
Fe1 C2 2.106(2) . ?
Fe1 P3B 2.282(3) . ?
Fe1 P4B 2.3279(19) . ?
Fe1 P5B 2.3328(17) . ?
Fe1 P2B 2.261(3) . ?
Fe1 P3A 2.422(4) . ?
Fe1 P2A 2.300(5) . ?
I1B P2A 2.294(5) . ?
Al1 O1 1.7296(15) . ?
Al1 O2 1.7309(15) . ?
Al1 O3 1.7256(16) . ?
Al1 O4 1.7243(15) . ?
P1B I1C 2.537(5) . ?
P1B P5B 2.093(4) . ?
P1B P2B 2.107(4) . ?
P4A P5A 2.102(2) . ?
P4A P3A 2.147(5) . ?
P5A P1A 2.1118(18) . ?
P1A P2A 2.106(4) . ?
O1 C11 1.347(2) . ?
F17 C18 1.344(3) . ?
F22 C21A 1.316(12) . ?
F22 C21B 1.33(8) . ?
O2 C15 1.342(2) . ?
F13 C17 1.333(3) . ?
F15 C17 1.331(3) . ?
F12 C16 1.349(3) . ?
O3 C19 1.345(3) . ?
F9 C14 1.333(4) . ?
F14 C17 1.329(3) . ?
O4 C23 1.347(2) . ?
F10 C16 1.321(3) . ?
F18 C18 1.318(3) . ?
F8 C14 1.327(3) . ?
F16 C18 1.327(3) . ?
F11 C16 1.331(3) . ?
F25 C22A 1.340(5) . ?
F25 C22B 1.38(4) . ?
F34 C26A 1.298(4) . ?
F34 C26B 1.395(14) . ?
F6 C13 1.334(4) . ?
F35 C26A 1.344(3) . ?
F35 C26B 1.470(13) . ?
F7 C14 1.334(3) . ?
F4 C13 1.340(3) . ?
F2 C12 1.333(4) . ?
F3 C12 1.332(4) . ?
F1 C12 1.339(3) . ?
F24A C21A 1.335(9) . ?
F20B C20B 1.332(4) . ?
F32 C25A 1.321(5) . ?
F32 C25B 1.477(16) . ?
F5 C13 1.325(3) . ?
F23A C21A 1.338(9) . ?
F21B C20B 1.321(4) . ?
F27A C22A 1.327(5) . ?
F26A C22A 1.322(5) . ?
F36A C26A 1.322(4) . ?
F31 C25A 1.289(7) . ?
F31 C25B 1.184(19) . ?
C4 C5 1.423(3) . ?
C4 C3 1.419(3) . ?
C4 C9 1.486(3) . ?
C15 C16 1.552(3) . ?
C15 C17 1.562(3) . ?
C15 C18 1.561(3) . ?
C5 C1 1.416(4) . ?
C5 C10 1.493(3) . ?
C11 C12 1.547(3) . ?
C11 C14 1.558(3) . ?
C11 C13 1.561(3) . ?
C3 C2 1.423(3) . ?
C3 C8 1.496(3) . ?
C19 C21A 1.548(4) . ?
C19 C20B 1.561(3) . ?
C19 C22A 1.545(4) . ?
C19 C21B 1.546(16) . ?
C19 C20A 1.541(14) . ?
C19 C22B 1.560(16) . ?
C23 C26A 1.597(4) . ?
C23 C25A 1.551(5) . ?
C23 C24A 1.540(5) . ?
C23 C25B 1.403(18) . ?
C23 C26B 1.445(15) . ?
C23 C24B 1.642(14) . ?
C1 C2 1.421(3) . ?
C1 C6 1.498(4) . ?
C2 C7 1.492(4) . ?
F33A C25A 1.295(7) . ?
C20B F19 1.356(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C28 C27 1.371(11) . ?
C28 C29 1.355(10) . ?
C28 F38 1.346(5) . ?
C27 C32 1.33(2) . ?
C27 F37 1.332(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.411(19) . ?
C31 H31 0.9500 . ?
C31 C30 1.320(16) . ?
C30 H30 0.9500 . ?
C30 C29 1.44(2) . ?
C29 H29 0.9500 . ?
F23B C21B 1.42(7) . ?
C21B F24B 1.12(8) . ?
F19 C20A 1.25(2) . ?
C20A F21A 1.23(4) . ?
C20A F20A 1.36(4) . ?
F26B C22B 1.41(3) . ?
C22B F27B 1.34(4) . ?
P3B P4B 2.126(5) . ?
P3B P2B 2.096(5) . ?
P4B P5B 2.112(5) . ?
F29 C24A 1.357(4) . ?
F29 C24B 1.479(13) . ?
C24A F28 1.351(4) . ?
C24A F30A 1.297(7) . ?
F28 C24B 1.218(14) . ?
C25B F33B 1.40(2) . ?
C26B F36B 1.39(2) . ?
C24B F30B 1.370(18) . ?
P3A P2A 2.106(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C4 C5 C1 -60.50(14) . . . . ?
Fe1 C4 C5 C10 124.4(3) . . . . ?
Fe1 C4 C3 C2 60.11(18) . . . . ?
Fe1 C4 C3 C8 -125.8(3) . . . . ?
Fe1 C5 C1 C2 -60.89(17) . . . . ?
Fe1 C5 C1 C6 124.0(3) . . . . ?
Fe1 C3 C2 C1 60.03(17) . . . . ?
Fe1 C3 C2 C7 -124.6(4) . . . . ?
Fe1 C1 C2 C3 -60.46(18) . . . . ?
Fe1 C1 C2 C7 124.1(4) . . . . ?
Al1 O1 C11 C12 -72.2(3) . . . . ?
Al1 O1 C11 C14 49.7(3) . . . . ?
Al1 O1 C11 C13 168.2(2) . . . . ?
Al1 O2 C15 C16 69.5(3) . . . . ?
Al1 O2 C15 C17 -51.5(3) . . . . ?
Al1 O2 C15 C18 -171.2(2) . . . . ?
Al1 O3 C19 C21A 18.0(5) . . . . ?
Al1 O3 C19 C20B 136.5(3) . . . . ?
Al1 O3 C19 C22A -104.4(3) . . . . ?
Al1 O3 C19 C21B 29(3) . . . . ?
Al1 O3 C19 C20A 161.8(15) . . . . ?
Al1 O3 C19 C22B -84.6(13) . . . . ?
Al1 O4 C23 C26A 51.8(4) . . . . ?
Al1 O4 C23 C25A 168.6(3) . . . . ?
Al1 O4 C23 C24A -66.5(4) . . . . ?
Al1 O4 C23 C25B 141.4(10) . . . . ?
Al1 O4 C23 C26B 10.4(8) . . . . ?
Al1 O4 C23 C24B -107.8(7) . . . . ?
O1 Al1 O2 C15 79.3(3) . . . . ?
O1 Al1 O3 C19 38.8(3) . . . . ?
O1 Al1 O4 C23 164.8(3) . . . . ?
O1 C11 C12 F2 46.5(3) . . . . ?
O1 C11 C12 F3 -72.7(3) . . . . ?
O1 C11 C12 F1 166.4(2) . . . . ?
O1 C11 C14 F9 -78.9(2) . . . . ?
O1 C11 C14 F8 40.1(3) . . . . ?
O1 C11 C14 F7 160.4(2) . . . . ?
O1 C11 C13 F6 -77.0(2) . . . . ?
O1 C11 C13 F4 162.5(2) . . . . ?
O1 C11 C13 F5 42.5(3) . . . . ?
O2 Al1 O1 C11 81.8(3) . . . . ?
O2 Al1 O3 C19 162.0(3) . . . . ?
O2 Al1 O4 C23 42.0(3) . . . . ?
O2 C15 C16 F12 162.3(2) . . . . ?
O2 C15 C16 F10 42.0(3) . . . . ?
O2 C15 C16 F11 -77.8(2) . . . . ?
O2 C15 C17 F13 164.7(2) . . . . ?
O2 C15 C17 F15 -74.5(2) . . . . ?
O2 C15 C17 F14 44.0(3) . . . . ?
O2 C15 C18 F17 163.37(19) . . . . ?
O2 C15 C18 F18 43.1(3) . . . . ?
O2 C15 C18 F16 -76.7(2) . . . . ?
O3 Al1 O1 C11 -158.4(2) . . . . ?
O3 Al1 O2 C15 -40.3(3) . . . . ?
O3 Al1 O4 C23 -76.8(3) . . . . ?
O3 C19 C21A F22 165.1(4) . . . . ?
O3 C19 C21A F24A -75.6(7) . . . . ?
O3 C19 C21A F23A 41.2(8) . . . . ?
O3 C19 C20B F20B 39.4(4) . . . . ?
O3 C19 C20B F21B -79.9(3) . . . . ?
O3 C19 C20B F19 159.1(2) . . . . ?
O3 C19 C22A F25 166.4(3) . . . . ?
O3 C19 C22A F27A -72.8(4) . . . . ?
O3 C19 C22A F26A 46.6(4) . . . . ?
O3 C19 C21B F22 179(3) . . . . ?
O3 C19 C21B F23B 86(5) . . . . ?
O3 C19 C21B F24B -32(6) . . . . ?
O3 C19 C20A F19 -165(2) . . . . ?
O3 C19 C20A F21A -46(3) . . . . ?
O3 C19 C20A F20A 73(2) . . . . ?
O3 C19 C22B F25 -168.4(15) . . . . ?
O3 C19 C22B F26B 76(3) . . . . ?
O3 C19 C22B F27B -43(3) . . . . ?
O4 Al1 O1 C11 -37.3(3) . . . . ?
O4 Al1 O2 C15 -161.6(3) . . . . ?
O4 Al1 O3 C19 -79.5(3) . . . . ?
O4 C23 C26A F34 -44.4(3) . . . . ?
O4 C23 C26A F35 -163.7(2) . . . . ?
O4 C23 C26A F36A 72.8(3) . . . . ?
O4 C23 C25A F32 -162.7(4) . . . . ?
O4 C23 C25A F31 -38.6(5) . . . . ?
O4 C23 C25A F33A 75.7(4) . . . . ?
O4 C23 C24A F29 -157.3(3) . . . . ?
O4 C23 C24A F28 -42.3(4) . . . . ?
O4 C23 C24A F30A 76.3(4) . . . . ?
O4 C23 C25B F32 163.1(11) . . . . ?
O4 C23 C25B F31 23(2) . . . . ?
O4 C23 C25B F33B -82.9(12) . . . . ?
O4 C23 C26B F34 40.0(13) . . . . ?
O4 C23 C26B F35 148.3(6) . . . . ?
O4 C23 C26B F36B -74.3(11) . . . . ?
O4 C23 C24B F29 154.7(6) . . . . ?
O4 C23 C24B F28 44.9(11) . . . . ?
O4 C23 C24B F30B -71.8(10) . . . . ?
C4 C5 C1 Fe1 60.64(14) . . . . ?
C4 C5 C1 C2 -0.2(2) . . . . ?
C4 C5 C1 C6 -175.3(2) . . . . ?
C4 C3 C2 Fe1 -60.14(17) . . . . ?
C4 C3 C2 C1 -0.1(3) . . . . ?
C4 C3 C2 C7 175.3(4) . . . . ?
C5 C4 C3 Fe1 -60.15(14) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
C5 C4 C3 C8 174.0(3) . . . . ?
C5 C1 C2 Fe1 60.68(15) . . . . ?
C5 C1 C2 C3 0.2(3) . . . . ?
C5 C1 C2 C7 -175.2(3) . . . . ?
C3 C4 C5 Fe1 60.68(15) . . . . ?
C3 C4 C5 C1 0.2(2) . . . . ?
C3 C4 C5 C10 -174.9(3) . . . . ?
C16 C15 C17 F13 42.5(3) . . . . ?
C16 C15 C17 F15 163.30(19) . . . . ?
C16 C15 C17 F14 -78.2(2) . . . . ?
C16 C15 C18 F17 -76.0(2) . . . . ?
C16 C15 C18 F18 163.8(2) . . . . ?
C16 C15 C18 F16 44.0(3) . . . . ?
C17 C15 C16 F12 -75.3(3) . . . . ?
C17 C15 C16 F10 164.4(2) . . . . ?
C17 C15 C16 F11 44.6(2) . . . . ?
C17 C15 C18 F17 42.3(3) . . . . ?
C17 C15 C18 F18 -77.9(2) . . . . ?
C17 C15 C18 F16 162.2(2) . . . . ?
C18 C15 C16 F12 43.1(3) . . . . ?
C18 C15 C16 F10 -77.1(2) . . . . ?
C18 C15 C16 F11 163.07(19) . . . . ?
C18 C15 C17 F13 -75.9(3) . . . . ?
C18 C15 C17 F15 44.9(2) . . . . ?
C18 C15 C17 F14 163.4(2) . . . . ?
C12 C11 C14 F9 43.4(3) . . . . ?
C12 C11 C14 F8 162.4(2) . . . . ?
C12 C11 C14 F7 -77.2(3) . . . . ?
C12 C11 C13 F6 162.8(2) . . . . ?
C12 C11 C13 F4 42.3(3) . . . . ?
C12 C11 C13 F5 -77.7(3) . . . . ?
C14 C11 C12 F2 -76.3(3) . . . . ?
C14 C11 C12 F3 164.5(2) . . . . ?
C14 C11 C12 F1 43.6(3) . . . . ?
C14 C11 C13 F6 43.4(3) . . . . ?
C14 C11 C13 F4 -77.1(3) . . . . ?
C14 C11 C13 F5 162.9(2) . . . . ?
C21A C19 C20B F20B 161.5(5) . . . . ?
C21A C19 C20B F21B 42.2(5) . . . . ?
C21A C19 C20B F19 -78.8(5) . . . . ?
C21A C19 C22A F25 42.0(6) . . . . ?
C21A C19 C22A F27A 162.8(6) . . . . ?
C21A C19 C22A F26A -77.8(6) . . . . ?
C20B C19 C21A F22 46.4(6) . . . . ?
C20B C19 C21A F24A 165.7(6) . . . . ?
C20B C19 C21A F23A -77.5(8) . . . . ?
C20B C19 C22A F25 -75.7(4) . . . . ?
C20B C19 C22A F27A 45.1(4) . . . . ?
C20B C19 C22A F26A 164.4(3) . . . . ?
C13 C11 C12 F2 165.2(2) . . . . ?
C13 C11 C12 F3 46.0(3) . . . . ?
C13 C11 C12 F1 -74.9(3) . . . . ?
C13 C11 C14 F9 162.70(19) . . . . ?
C13 C11 C14 F8 -78.3(2) . . . . ?
C13 C11 C14 F7 42.0(3) . . . . ?
C26A C23 C25A F32 -42.8(5) . . . . ?
C26A C23 C25A F31 81.3(4) . . . . ?
C26A C23 C25A F33A -164.4(4) . . . . ?
C26A C23 C24A F29 81.8(4) . . . . ?
C26A C23 C24A F28 -163.3(3) . . . . ?
C26A C23 C24A F30A -44.6(4) . . . . ?
C22A C19 C21A F22 -72.9(6) . . . . ?
C22A C19 C21A F24A 46.4(9) . . . . ?
C22A C19 C21A F23A 163.2(6) . . . . ?
C22A C19 C20B F20B -79.2(4) . . . . ?
C22A C19 C20B F21B 161.4(3) . . . . ?
C22A C19 C20B F19 40.5(4) . . . . ?
C6 C1 C2 Fe1 -124.1(2) . . . . ?
C6 C1 C2 C3 175.5(2) . . . . ?
C6 C1 C2 C7 0.1(5) . . . . ?
C9 C4 C5 Fe1 -124.8(2) . . . . ?
C9 C4 C5 C1 174.7(2) . . . . ?
C9 C4 C5 C10 -0.3(4) . . . . ?
C9 C4 C3 Fe1 125.2(2) . . . . ?
C9 C4 C3 C2 -174.6(2) . . . . ?
C9 C4 C3 C8 -0.6(4) . . . . ?
C8 C3 C2 Fe1 125.8(3) . . . . ?
C8 C3 C2 C1 -174.1(3) . . . . ?
C8 C3 C2 C7 1.3(5) . . . . ?
C10 C5 C1 Fe1 -124.2(2) . . . . ?
C10 C5 C1 C2 174.9(2) . . . . ?
C10 C5 C1 C6 -0.2(4) . . . . ?
C25A C23 C26A F34 -163.2(3) . . . . ?
C25A C23 C26A F35 77.5(3) . . . . ?
C25A C23 C26A F36A -45.9(4) . . . . ?
C25A C23 C24A F29 -34.5(4) . . . . ?
C25A C23 C24A F28 80.5(4) . . . . ?
C25A C23 C24A F30A -160.8(4) . . . . ?
C28 C27 C32 C31 -8(3) . . . . ?
C27 C28 C29 C30 -4.9(15) . . . . ?
C27 C32 C31 C30 10(4) . . . . ?
C32 C31 C30 C29 -10(4) . . . . ?
C31 C30 C29 C28 8(3) . . . . ?
C29 C28 C27 C32 5.2(16) . . . . ?
C29 C28 C27 F37 -177.1(7) . . . . ?
F38 C28 C27 C32 -176.8(13) . . . . ?
F38 C28 C27 F37 0.9(12) . . . . ?
F38 C28 C29 C30 177.1(11) . . . . ?
F37 C27 C32 C31 175(2) . . . . ?
C21B C19 C20A F19 -36(4) . . . . ?
C21B C19 C20A F21A 83(4) . . . . ?
C21B C19 C20A F20A -158(3) . . . . ?
C21B C19 C22B F25 74(4) . . . . ?
C21B C19 C22B F26B -42(4) . . . . ?
C21B C19 C22B F27B -161(4) . . . . ?
C20A C19 C21B F22 51(5) . . . . ?
C20A C19 C21B F23B -43(5) . . . . ?
C20A C19 C21B F24B -161(4) . . . . ?
C20A C19 C22B F25 -51(2) . . . . ?
C20A C19 C22B F26B -166(2) . . . . ?
C20A C19 C22B F27B 75(3) . . . . ?
C22B C19 C21B F22 -65(5) . . . . ?
C22B C19 C21B F23B -159(4) . . . . ?
C22B C19 C21B F24B 84(5) . . . . ?
C22B C19 C20A F19 80(3) . . . . ?
C22B C19 C20A F21A -161(3) . . . . ?
C22B C19 C20A F20A -42(3) . . . . ?
C24A C23 C26A F34 76.2(3) . . . . ?
C24A C23 C26A F35 -43.1(3) . . . . ?
C24A C23 C26A F36A -166.5(3) . . . . ?
C24A C23 C25A F32 73.7(5) . . . . ?
C24A C23 C25A F31 -162.2(4) . . . . ?
C24A C23 C25A F33A -47.9(5) . . . . ?
C25B C23 C26B F34 -84.4(13) . . . . ?
C25B C23 C26B F35 23.9(14) . . . . ?
C25B C23 C26B F36B 161.2(12) . . . . ?
C25B C23 C24B F29 -93.9(11) . . . . ?
C25B C23 C24B F28 156.2(12) . . . . ?
C25B C23 C24B F30B 39.5(12) . . . . ?
C26B C23 C25B F32 -68.3(18) . . . . ?
C26B C23 C25B F31 152(2) . . . . ?
C26B C23 C25B F33B 45.7(14) . . . . ?
C26B C23 C24B F29 32.2(10) . . . . ?
C26B C23 C24B F28 -77.6(11) . . . . ?
C26B C23 C24B F30B 165.7(10) . . . . ?
C24B C23 C25B F32 50.7(16) . . . . ?
C24B C23 C25B F31 -89(2) . . . . ?
C24B C23 C25B F33B 164.7(10) . . . . ?
C24B C23 C26B F34 157.9(10) . . . . ?
C24B C23 C26B F35 -93.8(10) . . . . ?
C24B C23 C26B F36B 43.5(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0012 0.9998 -0.0002 -0.0592 -0.0268 -0.0287
-12.2428 -10.3700 9.2849 0.8331 0.4525 -0.3182
17.1064 1.4979 -13.8938 -0.4398 -0.2371 0.8662
-18.6583 2.8907 1.5979 -0.4479 0.8216 -0.3525
18.0638 -2.5829 -0.8013 0.4572 -0.8389 0.2954
15.6317 -5.7310 -12.7795 0.0143 -0.0220 0.9997
2.7402 -3.8046 -11.9204 -0.3029 0.5600 0.7712
-12.8639 0.4589 -4.2021 -0.4761 0.8754 0.0834
-15.3938 5.7167 12.8371 -0.0062 0.0069 -1.0000
15.3656 -1.3931 2.0978 0.4766 -0.8755 0.0802
-20.3368 4.0048 4.6943 -0.3951 0.7236 -0.5660
-7.4454 12.2526 -1.1768 -0.9241 0.1216 -0.3624
9.9524 3.1824 -13.7428 -0.6681 0.0857 0.7391
8.2507 -12.3098 0.3112 0.9006 -0.1187 0.4181
4.0528 -11.5997 4.5008 0.9827 -0.1288 0.1331
-2.1357 -9.0301 9.4849 0.9556 -0.1243 -0.2673
-12.3355 9.2275 -0.9778 -0.8282 0.4496 -0.3346
5.3394 -6.8748 7.4297 0.8700 -0.4710 -0.1457
-4.5407 -13.7652 1.2730 0.7905 0.5436 0.2821
2.9891 -13.3164 -4.5220 0.6250 0.4287 0.6524
-14.8698 -9.0547 10.0992 0.7449 0.5141 -0.4252
9.3776 11.7709 0.2961 -0.5042 -0.8233 -0.2607
-0.7416 -11.8198 -5.8607 0.4004 0.6520 0.6439
-19.8050 -6.0967 9.4329 0.4436 0.7275 -0.5234
-14.0557 -10.5741 3.3456 0.5217 0.8530 -0.0139
17.3423 3.8789 -0.4251 0.0793 -0.9934 0.0829
-18.9575 -3.0839 2.0474 -0.0781 0.9750 -0.2081
-21.4709 -1.1103 5.5801 -0.0707 0.8757 -0.4777
-22.2034 1.0225 8.7417 -0.0570 0.6973 -0.7145
12.8924 -9.9690 -0.4819 0.8117 -0.3852 0.4391
-10.8702 11.9546 1.9916 -0.8173 0.1495 -0.5565
